2-(9-methyl-9H-carbazol-3-yl)acetic acid

• ChemBase ID: 186842
• Molecular Formular: C15H13NO2
• Molecular Mass: 239.26922
• Monoisotopic Mass: 239.09462866
• SMILES: n1(c2c(c3c1cccc3)cc(CC(=O)O)cc2)C
• Canonical SMILES: OC(=O)Cc1ccc2c(c1)c1ccccc1n2C
• InChI: InChI=1S/C15H13NO2/c1-16-13-5-3-2-4-11(13)12-8-10(9-15(17)18)6-7-14(12)16/h2-8H,9H2,1H3,(H,17,18)
• InChIKey: OQNHRFJNXKBVMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(9-methyl-9H-carbazol-3-yl)acetic acid
• IUPAC Traditional name: (9-methylcarbazol-3-yl)acetic acid
• Synonyms: (9-methyl-9H-carbazol-3-yl)acetic acid

Database IDs

• CAS Number: 56297-06-4
• MDL Number: MFCD02057665
• PubChem SID: 164242752
• PubChem CID: 1756889

CALCULATED PROPERTIES

• Acid pKa: 4.789991
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.165598
• LogD (pH = 7.4): 0.39060032
• Log P: 2.95231
• Molar Refractivity: 69.6765 cm^3
• Polarizability: 29.054705 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds